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IBS-ZINC02094032

 MMsINC code: MMs01783023
Type: Neutral
Formula: C27H33NO6S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(Oc1c2c(OC(=O)C=C2CCCC)cc(c1)C)=O)c1ccc
(cc1)C
InChI:   InChI=1/C27H33NO6S/c1-6-7-8-20-16-25(29)33-23-14-19(5)15-24(26(20)23)34-27(30)22(13-17(2)3)28-35(31,32)21-11-9-18(4)10-12-21/h9-12,14-17,22,28H,6-8,13H2,1-5H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.628 g/mol  logS: -9.1328  SlogP: 5.09464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.388215  Sterimol/B1: 2.38923  Sterimol/B2: 6.32445  Sterimol/B3: 6.94527
  Sterimol/B4: 8.56913  Sterimol/L: 14.2867 
 
 Surface and Volume Properties
  Accessible surface: 697.08  Positive charged surface: 418.961  Negative charged surface: 278.119  Volume: 470.75
  Hydrophobic surface: 512.082  Hydrophilic surface: 184.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.